GENERAL INFO

Title: 000141186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 3 F 3 N 3 P 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2866.68234319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -0.0031 2.2179 2.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0985 -119.0946 -113.2206 -0.0039 0.0031 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2866.68237011 Eh
Zero-point correction 0.026631 Eh
Thermal correction to Energy 0.041867 Eh
Thermal correction to Enthalpy 0.042811 Eh
Thermal correction to Gibbs Free Energy -0.017971 Eh
Sum of electronic and zero-point Energies -2866.655739 Eh
Sum of electronic and thermal Energies -2866.640504 Eh
Sum of electronic and thermal Enthalpies -2866.639559 Eh
Sum of electronic and thermal Free Energies -2866.700342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 0.0046 -2.2178 2.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0923 -119.0999 -114.3559 -0.0058 -0.0001 0.0018

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